ethyl 2-(dimethylamino)benzoate;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione

C21H29NO4 — CID 69041241

IUPACethyl 2-(dimethylamino)benzoate;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
SMILESCC12CCC(C(=O)C1=O)C2(C)C.CCOC(=O)c1ccccc1N(C)C
InChIInChI=1S/C11H15NO2.C10H14O2/c1-4-14-11(13)9-7-5-6-8-10(9)12(2)3;1-9(2)6-4-5-10(9,3)8(12)7(6)11/h5-8H,4H2,1-3H3;6H,4-5H2,1-3H3
InChIKeyFLHWZVTUODELMK-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.51
Rot. Bonds3

About ethyl 2-(dimethylamino)benzoate;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione

ethyl 2-(dimethylamino)benzoate;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione (PubChem CID 69041241) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is ethyl 2-(dimethylamino)benzoate;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione.

Molecular Properties

Compound Nameethyl 2-(dimethylamino)benzoate;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
PubChem CID69041241
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Nameethyl 2-(dimethylamino)benzoate;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
SMILESCC12CCC(C(=O)C1=O)C2(C)C.CCOC(=O)c1ccccc1N(C)C
InChIInChI=1S/C11H15NO2.C10H14O2/c1-4-14-11(13)9-7-5-6-8-10(9)12(2)3;1-9(2)6-4-5-10(9,3)8(12)7(6)11/h5-8H,4H2,1-3H3;6H,4-5H2,1-3H3
InChIKeyFLHWZVTUODELMK-UHFFFAOYSA-N
XLogP3.51
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(dimethylamino)benzoate;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione?
The IUPAC name of ethyl 2-(dimethylamino)benzoate;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione (CID 69041241) is ethyl 2-(dimethylamino)benzoate;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione.
What is the SMILES notation for ethyl 2-(dimethylamino)benzoate;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione?
The canonical SMILES for ethyl 2-(dimethylamino)benzoate;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione is CC12CCC(C(=O)C1=O)C2(C)C.CCOC(=O)c1ccccc1N(C)C.
What is the InChIKey of ethyl 2-(dimethylamino)benzoate;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione?
The InChIKey is FLHWZVTUODELMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2.C10H14O2/c1-4-14-11(13)9-7-5-6-8-10(9)12(2)3;1-9(2)6-4-5-10(9,3)8(12)7(6)11/h5-8H,4H2,1-3H3;6H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(dimethylamino)benzoate;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione?
ethyl 2-(dimethylamino)benzoate;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione has a molecular weight of 359.47 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(dimethylamino)benzoate;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione is sourced from PubChem (CID 69041241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).